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Topological entropy characterization of zeolite EDI and its application in predicting molecular interactions

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Abstract

Topological indices are numerical measures that have a predominant role in QSAR/QSPR studies. Researchers are interested in developing these models because of their implications in computer-aided drug design and their effectiveness in predicting molecular properties. In this study, we have considered the molecular framework of a rare barium fibrous nano-zeolite known as edingtonite (EDI) and explored its topological characterization along with the information entropy measures. We have presented generalized expressions that compute bond additive and self-powered multiplicative indices. Further, we incorporated these measures to attain the information entropy of the framework due to its applications in determining the stability and molecular energies in the system. By utilizing the information entropy measures, we developed a nonlinear exponential regression model to investigate the various molecular interactions in the system. The results of this study provide a feasible solution to calculate the total energy of the system by reducing the computational complexity via density-functional theory.

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Data Availability Statement

No data associated in the manuscript. The manuscript has associated data in a data repository.

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Authors and Affiliations

  1. Department of Mathematics, School of Advanced Sciences, Vellore Institute of Technology, Vellore, India

    Kavin Jacob & Joseph Clement

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  1. Kavin Jacob
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Correspondence to Joseph Clement.

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Jacob, K., Clement, J. Topological entropy characterization of zeolite EDI and its application in predicting molecular interactions. Eur. Phys. J. Plus 139, 161 (2024). https://doi.org/10.1140/epjp/s13360-024-04939-0

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